N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

C10H17F3N4 — CID 119111479

IUPACN-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(CCCNCc1ncc[nH]1)CC(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-17(8-10(11,12)13)6-2-3-14-7-9-15-4-5-16-9/h4-5,14H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyOBHAPBQPFUGXST-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.38
Rot. Bonds7

About N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 119111479) has the molecular formula C10H17F3N4 and a molecular weight of 250.27 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
PubChem CID119111479
Molecular FormulaC10H17F3N4
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(CCCNCc1ncc[nH]1)CC(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-17(8-10(11,12)13)6-2-3-14-7-9-15-4-5-16-9/h4-5,14H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyOBHAPBQPFUGXST-UHFFFAOYSA-N
XLogP1.38
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 119111479) is N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is CN(CCCNCc1ncc[nH]1)CC(F)(F)F.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The InChIKey is OBHAPBQPFUGXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4/c1-17(8-10(11,12)13)6-2-3-14-7-9-15-4-5-16-9/h4-5,14H,2-3,6-8H2,1H3,(H,15,16).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 250.27 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 119111479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).